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Bay 10-00394

E3L058525
Internal ID: BDB058525
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB058525/BDB058525.sdf
Basic Properties
Compound ID
E3L058525
Internal ID
BDB058525
Molecular formula
C18H21F3N4O3S
Molecular weight
430.452000
Exact mass
430.128646
XLogP
3.9552
TPSA
108.1900
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
UELYDGOOJPRWGF-MFOHZAOFSA-N
SMILES
C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
Aliases
BDBM50511926 (preferred) Bay 10-00394 (source_name) BDBM50511926 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50511926 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511926 Open - 10.1021/acs.jmedchem.8b01469 PMID: 30543440
PubChem CID45380979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058525/BDB058525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058525/BDB058525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058525/BDB058525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058525/BDB058525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058525/BDB058525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50511926 IC50 25 nM High DOI: 10.1021/acs.jmedchem.8b01469
PMID: 30543440 		1